N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide

C22H17BrN2O5S — CID 6257781

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide
SMILESCC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccccc1)OCO2
InChIInChI=1S/C22H17BrN2O5S/c1-14(26)18-11-20-21(30-13-29-20)12-19(18)24-22(15-5-3-2-4-6-15)25-31(27,28)17-9-7-16(23)8-10-17/h2-12H,13H2,1H3,(H,24,25)
InChIKeyTWTOSHQUQJNBIV-UHFFFAOYSA-N
MW501.36 g/mol
LogP4.63
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide (PubChem CID 6257781) has the molecular formula C22H17BrN2O5S and a molecular weight of 501.36 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide
PubChem CID6257781
Molecular FormulaC22H17BrN2O5S
Molecular Weight501.36 g/mol
Exact Mass500.00
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide
SMILESCC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccccc1)OCO2
InChIInChI=1S/C22H17BrN2O5S/c1-14(26)18-11-20-21(30-13-29-20)12-19(18)24-22(15-5-3-2-4-6-15)25-31(27,28)17-9-7-16(23)8-10-17/h2-12H,13H2,1H3,(H,24,25)
InChIKeyTWTOSHQUQJNBIV-UHFFFAOYSA-N
XLogP4.63
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide
CID 6257393
N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-fluorophenyl)sulfonylbenzenecarboximidamide
CID 5049025
[[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium
CID 5049022
N-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide
CID 5047314
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide
CID 1448349
N'-(4-bromophenyl)sulfonyl-N-(2-iodophenyl)benzenecarboximidamide
CID 46368553
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-benzamidobenzamide
CID 36753669
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
N'-(4-bromophenyl)sulfonyl-N-(5-tert-butyl-1,2-oxazol-3-yl)benzenecarboximidamide
CID 3641637
2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
CID 6990078
2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid
CID 66787006
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)acetamide
CID 9223352

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide (CID 6257781) is N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide is CC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccccc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide?
The InChIKey is TWTOSHQUQJNBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O5S/c1-14(26)18-11-20-21(30-13-29-20)12-19(18)24-22(15-5-3-2-4-6-15)25-31(27,28)17-9-7-16(23)8-10-17/h2-12H,13H2,1H3,(H,24,25).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide has a molecular weight of 501.36 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide is sourced from PubChem (CID 6257781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).